Structure and Properties of Chained Carbon: Recent Ab Initio Studies

Structure and Properties of Chained Carbon: Recent Ab Initio Studies

Carbon chains or carbyne-like structures represent the next generation of 1D materials whose properties can be tuned by the chain length, doping, and the type of termination. Currently inaccessible technology of the macroscopic carbyne synthesis and characterization makes theoretical work especially...

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Bibliographic Details
Main Authors: Evgeny Buntov, Anatoly Zatsepin, Tatiana Kitayeva, Alexander Vagapov
Format: Article
Language:English
Published: MDPI AG 2019-09-01
Series:C
Subjects:
carbyne
chained structures
ab initio
DFT
molecular dynamics
structure
mechanical properties
thermal conductivity
Raman
electronic properties
Online Access:https://www.mdpi.com/2311-5629/5/3/56

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https://www.mdpi.com/2311-5629/5/3/56

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